[(2S)-1-(dimethylamino)-2-methylbutan-2-yl] benzoate

C14H21NO2 — CID 66584276

IUPAC[(2S)-1-(dimethylamino)-2-methylbutan-2-yl] benzoate
SMILESCC[C@@](C)(CN(C)C)OC(=O)c1ccccc1
InChIInChI=1S/C14H21NO2/c1-5-14(2,11-15(3)4)17-13(16)12-9-7-6-8-10-12/h6-10H,5,11H2,1-4H3/t14-/m0/s1
InChIKeyFDMBBCOBEAVDAO-AWEZNQCLSA-N
MW235.33 g/mol
LogP2.57
Rot. Bonds5

About [(2S)-1-(dimethylamino)-2-methylbutan-2-yl] benzoate

[(2S)-1-(dimethylamino)-2-methylbutan-2-yl] benzoate (PubChem CID 66584276) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is [(2S)-1-(dimethylamino)-2-methylbutan-2-yl] benzoate.

Molecular Properties

Compound Name[(2S)-1-(dimethylamino)-2-methylbutan-2-yl] benzoate
PubChem CID66584276
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name[(2S)-1-(dimethylamino)-2-methylbutan-2-yl] benzoate
SMILESCC[C@@](C)(CN(C)C)OC(=O)c1ccccc1
InChIInChI=1S/C14H21NO2/c1-5-14(2,11-15(3)4)17-13(16)12-9-7-6-8-10-12/h6-10H,5,11H2,1-4H3/t14-/m0/s1
InChIKeyFDMBBCOBEAVDAO-AWEZNQCLSA-N
XLogP2.57
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(dimethylamino)-2-methylbutan-2-yl] benzoate?
The IUPAC name of [(2S)-1-(dimethylamino)-2-methylbutan-2-yl] benzoate (CID 66584276) is [(2S)-1-(dimethylamino)-2-methylbutan-2-yl] benzoate.
What is the SMILES notation for [(2S)-1-(dimethylamino)-2-methylbutan-2-yl] benzoate?
The canonical SMILES for [(2S)-1-(dimethylamino)-2-methylbutan-2-yl] benzoate is CC[C@@](C)(CN(C)C)OC(=O)c1ccccc1.
What is the InChIKey of [(2S)-1-(dimethylamino)-2-methylbutan-2-yl] benzoate?
The InChIKey is FDMBBCOBEAVDAO-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H21NO2/c1-5-14(2,11-15(3)4)17-13(16)12-9-7-6-8-10-12/h6-10H,5,11H2,1-4H3/t14-/m0/s1.
What are the key properties of [(2S)-1-(dimethylamino)-2-methylbutan-2-yl] benzoate?
[(2S)-1-(dimethylamino)-2-methylbutan-2-yl] benzoate has a molecular weight of 235.33 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(dimethylamino)-2-methylbutan-2-yl] benzoate is sourced from PubChem (CID 66584276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).